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speciation_system.cpp
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Created
Mon, Nov 11, 18:48
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4 KB
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text/x-c
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Wed, Nov 13, 18:48 (2 d)
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rSPECMICP SpecMiCP / ReactMiCP
speciation_system.cpp
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#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "specmicp/adimensional/adimensional_system_solution.hpp"
#include "specmicp/problem_solver/dissolver.hpp"
#include "specmicp/problem_solver/formulation.hpp"
#include <iostream>
specmicp
::
RawDatabasePtr
leaching_database
()
{
specmicp
::
database
::
Database
thedatabase
(
"../data/cemdata_specmicp.js"
);
std
::
map
<
std
::
string
,
std
::
string
>
swapping
({
{
"H[+]"
,
"HO[-]"
},
{
"Si(OH)4"
,
"SiO(OH)3[-]"
},
});
thedatabase
.
keep_only_components
({
"H2O"
,
"H[+]"
,
"Ca[2+]"
,
"Si(OH)4"
});
thedatabase
.
remove_gas_phases
();
thedatabase
.
swap_components
(
swapping
);
return
thedatabase
.
get_database
();
}
specmicp
::
AdimensionalSystemSolution
initial_leaching_pb
(
specmicp
::
RawDatabasePtr
raw_data
,
specmicp
::
scalar_t
mult
,
specmicp
::
units
::
UnitsSet
the_units
)
{
specmicp
::
Formulation
formulation
;
specmicp
::
scalar_t
m_c3s
=
mult
*
0.7
;
specmicp
::
scalar_t
m_c2s
=
mult
*
0.3
;
specmicp
::
scalar_t
wc
=
0.5
;
specmicp
::
scalar_t
m_water
=
wc
*
1.0e-3
*
(
m_c3s
*
(
3
*
56.08
+
60.08
)
+
m_c2s
*
(
2
*
56.06
+
60.08
)
);
formulation
.
mass_solution
=
m_water
;
formulation
.
amount_minerals
=
{
{
"C3S"
,
m_c3s
},
{
"C2S"
,
m_c2s
},
};
specmicp
::
Vector
total_concentrations
=
specmicp
::
Dissolver
(
raw_data
).
dissolve
(
formulation
);
specmicp
::
AdimensionalSystemConstraints
constraints
(
total_concentrations
);
constraints
.
charge_keeper
=
1
;
constraints
.
set_saturated_system
();
specmicp
::
AdimensionalSystemSolverOptions
options
;
options
.
solver_options
.
maxstep
=
100.0
;
options
.
solver_options
.
max_iter
=
100
;
options
.
solver_options
.
maxiter_maxstep
=
100
;
options
.
solver_options
.
use_crashing
=
false
;
options
.
solver_options
.
use_scaling
=
true
;
options
.
solver_options
.
factor_descent_condition
=
-
1.0
;
options
.
solver_options
.
factor_gradient_search_direction
=
100
;
options
.
solver_options
.
projection_min_variable
=
1e-9
;
options
.
solver_options
.
fvectol
=
1e-6
;
options
.
solver_options
.
steptol
=
1e-14
;
options
.
solver_options
.
non_monotone_linesearch
=
false
;
options
.
system_options
.
non_ideality_tolerance
=
1e-10
;
options
.
units_set
=
the_units
;
specmicp
::
Vector
x
(
raw_data
->
nb_component
+
raw_data
->
nb_mineral
);
x
.
setZero
();
x
(
0
)
=
0.5
;
x
.
segment
(
1
,
raw_data
->
nb_component
-
1
).
setConstant
(
-
3.0
);
specmicp
::
AdimensionalSystemSolver
solver
(
raw_data
,
constraints
,
options
);
specmicp
::
micpsolver
::
MiCPPerformance
perf
=
solver
.
solve
(
x
,
false
);
specmicp_assert
((
int
)
perf
.
return_code
>
(
int
)
specmicp
::
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
);
return
solver
.
get_raw_solution
(
x
);
}
specmicp
::
AdimensionalSystemSolution
initial_blank_leaching_pb
(
specmicp
::
RawDatabasePtr
raw_data
,
specmicp
::
scalar_t
mult
,
specmicp
::
units
::
UnitsSet
the_units
)
{
specmicp
::
Formulation
formulation
;
specmicp
::
scalar_t
m_c3s
=
mult
*
0.7
;
specmicp
::
scalar_t
m_c2s
=
mult
*
0.3
;
specmicp
::
scalar_t
wc
=
0.5
;
specmicp
::
scalar_t
m_water
=
wc
*
1e-3
*
(
m_c3s
*
(
3
*
56.08
+
60.08
)
+
m_c2s
*
(
2
*
56.06
+
60.08
)
);
formulation
.
mass_solution
=
m_water
;
formulation
.
concentration_aqueous
=
{
{
"HO[-]"
,
1e-9
},
{
"Ca[2+]"
,
1e-9
},
{
"SiO(OH)3[-]"
,
1e-9
}
};
specmicp
::
Vector
total_concentrations
=
specmicp
::
Dissolver
(
raw_data
).
dissolve
(
formulation
);
specmicp
::
AdimensionalSystemConstraints
constraints
(
total_concentrations
);
constraints
.
charge_keeper
=
1
;
constraints
.
set_saturated_system
();
specmicp
::
AdimensionalSystemSolverOptions
options
;
options
.
solver_options
.
maxstep
=
10.0
;
options
.
solver_options
.
max_iter
=
100
;
options
.
solver_options
.
maxiter_maxstep
=
100
;
options
.
solver_options
.
use_crashing
=
false
;
options
.
solver_options
.
use_scaling
=
false
;
options
.
solver_options
.
factor_descent_condition
=
-
1
;
options
.
solver_options
.
factor_gradient_search_direction
=
100
;
options
.
solver_options
.
projection_min_variable
=
1e-9
;
options
.
solver_options
.
fvectol
=
1e-6
;
options
.
solver_options
.
steptol
=
1e-14
;
options
.
system_options
.
non_ideality_tolerance
=
1e-10
;
options
.
units_set
=
the_units
;
specmicp
::
Vector
x
(
raw_data
->
nb_component
+
raw_data
->
nb_mineral
);
x
.
setZero
();
x
(
0
)
=
0.8
;
x
.
segment
(
1
,
raw_data
->
nb_component
-
1
).
setConstant
(
-
3.0
);
specmicp
::
AdimensionalSystemSolver
solver
(
raw_data
,
constraints
,
options
);
specmicp
::
micpsolver
::
MiCPPerformance
perf
=
solver
.
solve
(
x
,
false
);
specmicp_assert
((
int
)
perf
.
return_code
>
(
int
)
specmicp
::
micpsolver
::
MiCPSolverReturnCode
::
NotConvergedYet
);
return
solver
.
get_raw_solution
(
x
);
}
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